GENERAL INFO
| Title: | Methoprene_CONF23_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/349831 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C19H34O3 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C14 | 1.400019 |
| O1 | C7 | 1.418779 |
| O2 | C19 | 1.337706 |
| O2 | C20 | 1.435089 |
| O3 | C19 | 1.207857 |
| C4 | H23 | 1.089023 |
| C4 | C5 | 1.524843 |
| C4 | H24 | 1.094599 |
| C4 | C6 | 1.525429 |
| C5 | H25 | 1.094993 |
| C5 | H26 | 1.094499 |
| C5 | C7 | 1.533855 |
| C6 | H28 | 1.096077 |
| C6 | H27 | 1.095138 |
| C6 | C8 | 1.535031 |
| C7 | C11 | 1.530258 |
| C7 | C10 | 1.529808 |
| C8 | H29 | 1.097447 |
| C8 | C9 | 1.540423 |
| C8 | C12 | 1.525492 |
| C9 | H30 | 1.096324 |
| C9 | C13 | 1.490526 |
| C9 | H31 | 1.094767 |
| C10 | H33 | 1.091188 |
| C10 | H34 | 1.091360 |
| C10 | H32 | 1.090656 |
| C11 | H37 | 1.091219 |
| C11 | H35 | 1.090402 |
| C11 | H36 | 1.091003 |
| C12 | H38 | 1.090553 |
| C12 | H39 | 1.092348 |
| C12 | H40 | 1.091325 |
| C13 | H41 | 1.086120 |
| C13 | C15 | 1.335715 |
| C14 | H44 | 1.095998 |
| C14 | H43 | 1.089760 |
| C14 | H42 | 1.096316 |
| C15 | H45 | 1.086348 |
| C15 | C16 | 1.461366 |
| C16 | C17 | 1.496294 |
| C16 | C18 | 1.348187 |
| C17 | H46 | 1.082491 |
| C17 | H47 | 1.091295 |
| C17 | H48 | 1.091852 |
| C18 | C19 | 1.469853 |
| C18 | H49 | 1.083701 |
| C20 | C21 | 1.516170 |
| C20 | H50 | 1.093215 |
| C20 | C22 | 1.518427 |
| C21 | H53 | 1.090093 |
| C21 | H51 | 1.089792 |
| C21 | H52 | 1.090739 |
| C22 | H54 | 1.090937 |
| C22 | H56 | 1.088452 |
| C22 | H55 | 1.090676 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -970.26772912 | Eh |
| Nuclear Repulsion | 1910.50518696 | Eh |
| Electronic Energy | -2880.77291608 | Eh |
| One Electron Energy | -5113.54113270 | Eh |
| Two Electron Energy | 2232.76821661 | Eh |
| Potential Energy | -1935.90467726 | Eh |
| Kinetic Energy | 965.63694813 | Eh |
| Virial Ratio | 2.00479557 | |
| Dispersion correction | -0.027668719 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -15.02986 | 14.54207 | -0.48779 |
| y | 6.04390 | -5.95168 | 0.09222 |
| z | 1.61209 | -1.33206 | 0.28003 |
| μ [Debye] | 1.44873 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -970.26772912 | Eh |
| Final Single Point Energy | -970.29539784 | |
| Nuclear Repulsion | 1910.50518696 | Eh |
| Dispersion correction | -0.027668719 | Eh |
Report data
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